2-[4-[7-[[1-(2,6-diazaspiro[3.4]octan-6-ylsulfonyl)piperidin-4-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]pyrimidin-5-yl]oxy-5-fluoro-N,N-di(propan-2-yl)benzamide

C36H53FN8O4S — CID 171059741

IUPAC2-[4-[7-[[1-(2,6-diazaspiro[3.4]octan-6-ylsulfonyl)piperidin-4-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]pyrimidin-5-yl]oxy-5-fluoro-N,N-di(propan-2-yl)benzamide
SMILESCC(C)N(C(=O)c1cc(F)ccc1Oc1cncnc1N1CC2(CCN(CC3CCN(S(=O)(=O)N4CCC5(CNC5)C4)CC3)CC2)C1)C(C)C
InChIInChI=1S/C36H53FN8O4S/c1-26(2)45(27(3)4)34(46)30-17-29(37)5-6-31(30)49-32-18-38-25-40-33(32)42-22-35(23-42)9-14-41(15-10-35)19-28-7-12-43(13-8-28)50(47,48)44-16-11-36(24-44)20-39-21-36/h5-6,17-18,25-28,39H,7-16,19-24H2,1-4H3
InChIKeyMRPKHGAPJKEPEB-UHFFFAOYSA-N
MW712.94 g/mol
LogP3.82
Rot. Bonds10

About 2-[4-[7-[[1-(2,6-diazaspiro[3.4]octan-6-ylsulfonyl)piperidin-4-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]pyrimidin-5-yl]oxy-5-fluoro-N,N-di(propan-2-yl)benzamide

2-[4-[7-[[1-(2,6-diazaspiro[3.4]octan-6-ylsulfonyl)piperidin-4-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]pyrimidin-5-yl]oxy-5-fluoro-N,N-di(propan-2-yl)benzamide (PubChem CID 171059741) has the molecular formula C36H53FN8O4S and a molecular weight of 712.94 g/mol. Its IUPAC name is 2-[4-[7-[[1-(2,6-diazaspiro[3.4]octan-6-ylsulfonyl)piperidin-4-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]pyrimidin-5-yl]oxy-5-fluoro-N,N-di(propan-2-yl)benzamide.

Molecular Properties

Compound Name2-[4-[7-[[1-(2,6-diazaspiro[3.4]octan-6-ylsulfonyl)piperidin-4-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]pyrimidin-5-yl]oxy-5-fluoro-N,N-di(propan-2-yl)benzamide
PubChem CID171059741
Molecular FormulaC36H53FN8O4S
Molecular Weight712.94 g/mol
Exact Mass712.39
IUPAC Name2-[4-[7-[[1-(2,6-diazaspiro[3.4]octan-6-ylsulfonyl)piperidin-4-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]pyrimidin-5-yl]oxy-5-fluoro-N,N-di(propan-2-yl)benzamide
SMILESCC(C)N(C(=O)c1cc(F)ccc1Oc1cncnc1N1CC2(CCN(CC3CCN(S(=O)(=O)N4CCC5(CNC5)C4)CC3)CC2)C1)C(C)C
InChIInChI=1S/C36H53FN8O4S/c1-26(2)45(27(3)4)34(46)30-17-29(37)5-6-31(30)49-32-18-38-25-40-33(32)42-22-35(23-42)9-14-41(15-10-35)19-28-7-12-43(13-8-28)50(47,48)44-16-11-36(24-44)20-39-21-36/h5-6,17-18,25-28,39H,7-16,19-24H2,1-4H3
InChIKeyMRPKHGAPJKEPEB-UHFFFAOYSA-N
XLogP3.82
TPSA114.45 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500712.94
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 2-[4-[7-[[1-(2,6-diazaspiro[3.4]octan-6-ylsulfonyl)piperidin-4-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]pyrimidin-5-yl]oxy-5-fluoro-N,N-di(propan-2-yl)benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-[7-[[1-(2,6-diazaspiro[3.4]octan-6-ylsulfonyl)piperidin-4-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]pyrimidin-5-yl]oxy-5-fluoro-N,N-di(propan-2-yl)benzamide?
The IUPAC name of 2-[4-[7-[[1-(2,6-diazaspiro[3.4]octan-6-ylsulfonyl)piperidin-4-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]pyrimidin-5-yl]oxy-5-fluoro-N,N-di(propan-2-yl)benzamide (CID 171059741) is 2-[4-[7-[[1-(2,6-diazaspiro[3.4]octan-6-ylsulfonyl)piperidin-4-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]pyrimidin-5-yl]oxy-5-fluoro-N,N-di(propan-2-yl)benzamide.
What is the SMILES notation for 2-[4-[7-[[1-(2,6-diazaspiro[3.4]octan-6-ylsulfonyl)piperidin-4-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]pyrimidin-5-yl]oxy-5-fluoro-N,N-di(propan-2-yl)benzamide?
The canonical SMILES for 2-[4-[7-[[1-(2,6-diazaspiro[3.4]octan-6-ylsulfonyl)piperidin-4-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]pyrimidin-5-yl]oxy-5-fluoro-N,N-di(propan-2-yl)benzamide is CC(C)N(C(=O)c1cc(F)ccc1Oc1cncnc1N1CC2(CCN(CC3CCN(S(=O)(=O)N4CCC5(CNC5)C4)CC3)CC2)C1)C(C)C.
What is the InChIKey of 2-[4-[7-[[1-(2,6-diazaspiro[3.4]octan-6-ylsulfonyl)piperidin-4-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]pyrimidin-5-yl]oxy-5-fluoro-N,N-di(propan-2-yl)benzamide?
The InChIKey is MRPKHGAPJKEPEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H53FN8O4S/c1-26(2)45(27(3)4)34(46)30-17-29(37)5-6-31(30)49-32-18-38-25-40-33(32)42-22-35(23-42)9-14-41(15-10-35)19-28-7-12-43(13-8-28)50(47,48)44-16-11-36(24-44)20-39-21-36/h5-6,17-18,25-28,39H,7-16,19-24H2,1-4H3.
What are the key properties of 2-[4-[7-[[1-(2,6-diazaspiro[3.4]octan-6-ylsulfonyl)piperidin-4-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]pyrimidin-5-yl]oxy-5-fluoro-N,N-di(propan-2-yl)benzamide?
2-[4-[7-[[1-(2,6-diazaspiro[3.4]octan-6-ylsulfonyl)piperidin-4-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]pyrimidin-5-yl]oxy-5-fluoro-N,N-di(propan-2-yl)benzamide has a molecular weight of 712.94 g/mol, XLogP of 3.82, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[7-[[1-(2,6-diazaspiro[3.4]octan-6-ylsulfonyl)piperidin-4-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]pyrimidin-5-yl]oxy-5-fluoro-N,N-di(propan-2-yl)benzamide is sourced from PubChem (CID 171059741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).